ChemSpider 2D Image | 3-Methylbutyl 2-methylpentanoate | C11H22O2

3-Methylbutyl 2-methylpentanoate

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID197368

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Méthylpentanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl 2-methylpentanoate [ACD/IUPAC Name]
3-Methylbutyl-2-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-methyl, 3-methylbutyl ester
Pentanoic acid, 2-methyl-, 3-methylbutyl ester [ACD/Index Name]
5448-56-6 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC17897 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 203.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 78.9±5.4 °C
Index of Refraction: 1.424
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 487.72
ACD/KOC (pH 5.5): 2922.76
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.72
ACD/KOC (pH 7.4): 2922.76
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 214.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.258  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.51
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   3.30E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.359E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8330
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5996
   Biowin6 (MITI Non-Linear Model):   0.7667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4619
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  31.6 Pa (0.237 mm Hg)
  Log Koa (Koawin est  ): 5.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-008 
       Octanol/air (Koa) model:  5.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-006 
       Mackay model           :  7.59E-006 
       Octanol/air (Koa) model:  4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6081 E-12 cm3/molecule-sec
      Half-Life =     1.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.4
      Log Koc:  2.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.182E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.859  years  
  Kb Half-Life at pH 7:      18.586  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.499 (BCF = 315.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.0033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.635  hours
    Half-Life from Model Lake :      132.3  hours   (5.512 days)

 Removal In Wastewater Treatment:
    Total removal:              68.54  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    29.25  percent
    Total to Air:               39.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.51            26.7         1000       
   Water     15.7            360          1000       
   Soil      78              720          1000       
   Sediment  2.78            3.24e+003    0          
     Persistence Time: 403 hr




                    

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